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CHEMBRIDGE-ZINC03904662

 MMsINC code: MMs00757409
Type: Neutral
Formula: C19H20ClN2+
SMILES:   Clc1ccc(cc1)\C=C\c1[nH+]c2c(n1CC(C)C)cccc2
InChI:   InChI=1/C19H19ClN2/c1-14(2)13-22-18-6-4-3-5-17(18)21-19(22)12-9-15-7-10-16(20)11-8-15/h3-12,14H,13H2,1-2H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.836 g/mol  logS: -5.21834  SlogP: 5.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432375  Sterimol/B1: 2.29617  Sterimol/B2: 3.67383  Sterimol/B3: 4.454
  Sterimol/B4: 7.83636  Sterimol/L: 17.2878 
 
 Surface and Volume Properties
  Accessible surface: 573.039  Positive charged surface: 318.084  Negative charged surface: 254.954  Volume: 318.625
  Hydrophobic surface: 496.473  Hydrophilic surface: 76.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00757410
CHEMBRIDGE-ZINC03904662